MMsINC Database Search


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MMsINC code: MMs01854366

Type: Neutral
Formula: C₂₁H₂₁ClN₄O

SMILES:

Clc1cc(ccc1)-c1nc2nc3c(nc2n1CCCOC(C)C)cccc3

InChI:

InChI=1/C21H21ClN4O/c1-14(2)27-12-6-11-26-20(15-7-5-8-16(22)13-15)25-19-21(26)24-18-10-4-3-9-17(18)23-19/h3-5,7-10,13-14H,6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.235 kcal/mol

Physical Properties
Molecular Weight: 380.879 g/mol	logS: -7.89069	SlogP: 5.3814	Reactive groups: 0

Topological Properties
Globularity: 0.0414536	Sterimol/B1: 2.07975	Sterimol/B2: 2.88004	Sterimol/B3: 3.93611
Sterimol/B4: 12.8897	Sterimol/L: 16.6674

Surface and Volume Properties
Accessible surface: 667.941	Positive charged surface: 386.962	Negative charged surface: 280.979	Volume: 362.25
Hydrophobic surface: 556.335	Hydrophilic surface: 111.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.